O-ethyl 2-tert-butylpyridine-3-carbothioate

C12H17NOS — CID 151409805

IUPACO-ethyl 2-tert-butylpyridine-3-carbothioate
SMILESCCOC(=S)c1cccnc1C(C)(C)C
InChIInChI=1S/C12H17NOS/c1-5-14-11(15)9-7-6-8-13-10(9)12(2,3)4/h6-8H,5H2,1-4H3
InChIKeyOYGOCIIEXXHOJU-UHFFFAOYSA-N
MW223.34 g/mol
LogP3.09
Rot. Bonds2

About O-ethyl 2-tert-butylpyridine-3-carbothioate

O-ethyl 2-tert-butylpyridine-3-carbothioate (PubChem CID 151409805) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is O-ethyl 2-tert-butylpyridine-3-carbothioate.

Molecular Properties

Compound NameO-ethyl 2-tert-butylpyridine-3-carbothioate
PubChem CID151409805
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC NameO-ethyl 2-tert-butylpyridine-3-carbothioate
SMILESCCOC(=S)c1cccnc1C(C)(C)C
InChIInChI=1S/C12H17NOS/c1-5-14-11(15)9-7-6-8-13-10(9)12(2,3)4/h6-8H,5H2,1-4H3
InChIKeyOYGOCIIEXXHOJU-UHFFFAOYSA-N
XLogP3.09
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-tert-butylpyridine-3-carboxylic acid
CID 20815660
O-ethyl [2-(trifluoromethyl)-3-pyridinyl]methylsulfanylmethanethioate
CID 139269642
O-methyl 2-methylpyridine-3-carbothioate
CID 54538042
ethyl 2-(tert-butylamino)pyridine-3-carboxylate
CID 90095757
CID 70350897
CID 70350897
2-tert-butyl-3-(2,2,2-trifluoroethoxy)pyridine
CID 167245617
2-(3-tert-butyl-2-pyridinyl)propan-2-ol
CID 166568505
2-(2,2-dimethylbutylamino)pyridine-3-carbothioamide
CID 103461840
ethyl 2-[2,2-dimethylpropyl(methyl)amino]pyridine-3-carboxylate
CID 133469869
ethyl 2-[(2-methoxy-2-methylpropyl)amino]pyridine-3-carboxylate
CID 104695551
2-[(3-ethoxycarbonyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid
CID 62819083
ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carboxylate
CID 151293297

Frequently Asked Questions

What is the IUPAC name of O-ethyl 2-tert-butylpyridine-3-carbothioate?
The IUPAC name of O-ethyl 2-tert-butylpyridine-3-carbothioate (CID 151409805) is O-ethyl 2-tert-butylpyridine-3-carbothioate.
What is the SMILES notation for O-ethyl 2-tert-butylpyridine-3-carbothioate?
The canonical SMILES for O-ethyl 2-tert-butylpyridine-3-carbothioate is CCOC(=S)c1cccnc1C(C)(C)C.
What is the InChIKey of O-ethyl 2-tert-butylpyridine-3-carbothioate?
The InChIKey is OYGOCIIEXXHOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-5-14-11(15)9-7-6-8-13-10(9)12(2,3)4/h6-8H,5H2,1-4H3.
What are the key properties of O-ethyl 2-tert-butylpyridine-3-carbothioate?
O-ethyl 2-tert-butylpyridine-3-carbothioate has a molecular weight of 223.34 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2-tert-butylpyridine-3-carbothioate is sourced from PubChem (CID 151409805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).